SCS-C001760

Nigrosporin

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

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Source Information

Nigrospora sp. (zoanthid-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Nigrospora Species NA

South China Sea

DOI: 10.3390/molecules18021728 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.3 Da

Threshold ≤ 500

ALogP

0.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O6

Molecular Weight:

304.2980 Da

SMILES:

COC1=CC(=O)c2c(cc3c(c2O)C[C@@H](O)[C@@](C)(O)C3)C1=O

InChIKey:

                        QNFWEYHUDXOXHJ-WBMJQRKESA-N
                        
                    

InChI:

InChI=1S/C16H16O6/c1-16(21)6-7-3-9-13(15(20)8(7)4-12(16)18)10(17)5-11(22-2)14(9)19/h3,5,12,18,20-21H,4,6H2,1-2H3/t12-,16+/m1/s1

Calculated Properties

ALogP:

0.512 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001760

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antimycobacterial	—	Mycobacteria	— Structured numeric value is not available in this record; see the primary reference.	10.3390/molecules18021728 Molecules

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